Transition state at MPWB1K level of theory

zako · 发表于 Post on 2020-1-7 23:28:11

Hi everyone, how are you ?
I optimized a transition state at MPWB1K level of theory of a cycloaddition reaction using QST2 method, knowing that at the MPWB1K level we can't use the opt+freq keyword. The problem is how i calculate the frequency of the transition state ?

sobereva · 发表于 Post on 2020-1-8 20:56:10

MPWB1K has completely out-of-dated, never use it!
For organic system, using M06-2X or wB97XD is a much better choice, they can be used in any kind of task in Gaussian.

zako · 发表于 Post on 2020-1-9 00:22:10

Dear Professor,
May i ask why this level of theory is out of date.

sobereva · 发表于 Post on 2020-1-9 00:43:57

zako 发表于 2020-1-9 00:22
Dear Professor,
May i ask why this level of theory is out of date.

You will clearly understand this if you read the comprehensive benchmark paper of various DFT functionals by Grimme: DOI: 10.1039/c7cp04913g

Performance of MPWB1K in studying thermodynamics data of organic systems is evidently lower than the much more popular M06-2X and wB97XD, there is no any reason to still use the MPWB1K.

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[Gaussian/gview] Transition state at MPWB1K level of theory